Equation-of-motion coupled cluster theory

M. Nooijen and R. J. Bartlett,/. Chem. Phys., 107, 6812 (1997). Similarity-Transformed Equation-of-Motion Coupled-Cluster Theory Details, Examples, And Comparisons. 

In two recent publications we have tried to characterize the excited state properties of 1 and 3 in order to facilitate their detection by LIF-spectroscopy. Our main tool in this effort has been equation of motion coupled cluster theory (EOM-CC). The EOM-CCSD method, which is equivalent to linear response CCSD, has been shown to provide an accurate description of both valence and excited states even in systems where electron correlation effects play an important role [39]. Computed transition energies for excitations that are of mainly single substitution character are generally accurate to within 0.1 eV. We have found the EOM-CCSD method to perform particularly well in combination with the doubly-augmented cc-pVDZ (d-aug-cc-pVDZ) basis set. This basis seems to provide equally balanced descriptions of ground and excited states,... 

Equation-of-Motion Coupled-Cluster Theory, Excitons... 

Nooijen M, Bartlett RJ (1997) Similarity transformed equation-of-motion coupled-cluster theory Details, examples, and comparisons. J Chem Phys 107 6812-6830. 

Recently, it has been shown that equation-of-motion coupled cluster theory provides a unique perspective on the CCSD(T)... 

On the Performance of a Size-Extensive Variant of Equation-of-Motion Coupled Cluster Theory for Optical Rotation in Chiral Molecules... 

Keywords Coupled cluster theory linear response theory equation-of-motion coupled cluster theory optical rotation chirality... 

Excitation energies were calculated with the equation of motion coupled cluster theory with single and double excitations (EOM-CCSD) [87] and the Dunning s correlation-consistent d-aug-cc-pVDZ and aug-cc-pVTZ basis-sets [88]. 

EOM-CCSD equation-of-motion coupled-cluster theory... 

Sous J, Goel P, Nooijen M. Similarity transformed equation of motion coupled cluster theory revisited a benchmark study of valence excited states. Mol Phys. 2013 112 616-638. Trofimov AB, Krivdina IL, Weller J, Schimer J. Algebraic-diagrammatic construction propagator approach to molecular response properties. Chem Phys. 2006 329 1-10. 

Besley NA. Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water. Chem Phys Lett. 2012 542 42-46. 

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